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Molecular Modeling encompasses the development and application of computational methods to study molecular systems, with an emphasis on understanding their structure, dynamics, and interactions at various spatial and temporal scales. In the context of Computational Chemistry, it involves the use of algorithms and computer simulations to build, analyze, and predict molecular properties, often leveraging quantum mechanical approaches and classical force fields. By employing techniques from Science and Chemistry, researchers can gain insights into chemical reactions, material properties, and biological processes that would otherwise be challenging or impossible to observe experimentally.